E. Al-Abodi College of Education, E., Al-Haitham University of Baghdad, I. (2013). Molecular Dynamics simulation of Pyrazole aqueous solution at 298.15, 303.15 and 308.15 K. , 19(77), 1-11.
Entisar E. Al-Abodi College of Education; Ibn Al-Haitham University of Baghdad. "Molecular Dynamics simulation of Pyrazole aqueous solution at 298.15, 303.15 and 308.15 K". , 19, 77, 2013, 1-11.
E. Al-Abodi College of Education, E., Al-Haitham University of Baghdad, I. (2013). 'Molecular Dynamics simulation of Pyrazole aqueous solution at 298.15, 303.15 and 308.15 K', , 19(77), pp. 1-11.
E. Al-Abodi College of Education, E., Al-Haitham University of Baghdad, I. Molecular Dynamics simulation of Pyrazole aqueous solution at 298.15, 303.15 and 308.15 K. , 2013; 19(77): 1-11.

Molecular Dynamics simulation of Pyrazole aqueous solution at 298.15, 303.15 and 308.15 K

journal of the college of basic education
Article 1, Volume 19, Issue 77, 2013, Pages 1-11
Authors
Entisar E. Al-Abodi College of Education; Ibn Al-Haitham University of Baghdad
Abstract
M D simulation of Pyrazole aqueous solution at 298.15, 303.15 and 308.15 K was carried out by using OPLS force field from this simulation we calculate RDF of N-H… OH2 and N…HOH type of interactions the results show that the hydration shell around N-H site at 5A0 is decade with increasing temperature and reformed at 10A0, so N site has two conserved hydration shells at approximate 4 and 6A0 respectively these are stable in this temperature range but the order and number of water molecules are varying with temperature specially the hydration shell at 4A0.
Keywords
Molecular Dynamics simulation of Pyrazole aqueous solution at; and
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